Information card for entry 4517309

Structure parameters

• Formula: C60 H60 B4 N4 P4 Zr
• Calculated formula: C60 H60 B4 N4 P4 Zr
• SMILES: [Zr]12(N([P]([BH3])(c3ccccc3)c3ccccc3)c3ccccc3N1[P]([BH3])(c1ccccc1)c1ccccc1)N([P]([BH3])(c1ccccc1)c1ccccc1)c1c(N2[P]([BH3])(c2ccccc2)c2ccccc2)cccc1
• Title of publication: Highly Chemoselective Hydroboration of Alkynes and Nitriles Catalyzed by Group 4 Metal Amidophosphine‒Borane Complexes
• Authors of publication: Bhattacharjee, Jayeeta; Harinath, Adimulam; Bano, Kulsum; Panda, Tarun K.
• Journal of publication: ACS Omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1595 - 1606
• a: 12.6729 ± 0.0002 Å
• b: 21.3485 ± 0.0003 Å
• c: 23.3993 ± 0.0005 Å
• α: 90°
• β: 96.078 ± 0.002°
• γ: 90°
• Cell volume: 6295.03 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2751
• Weighted residual factors for all reflections included in the refinement: 0.3015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No